ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate

C12H10ClNO3 — CID 776507

IUPACethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C12H10ClNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyHMJZECLYUKCVRS-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.17
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate (PubChem CID 776507) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate
PubChem CID776507
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C12H10ClNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyHMJZECLYUKCVRS-UHFFFAOYSA-N
XLogP3.17
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(p-Chlorophenyl)-5-phenylisoxazole
CID 279128
Ethyl 3-(2,6-dichlorophenyl)isoxazole-5-carboxylate
CID 2726479
Dimethyl 3-(2,6-dichlorophenyl)isoxazole-4,5-dicarboxylate
CID 2726491
3-(4-Chlorophenyl)-5-{[(cyclopropylcarbonyl)oxy]ethanimidoyl}isoxazole
CID 6346448
3-(4-Chlorophenyl)-5-{[(3-methylbutanoyl)oxy]ethanimidoyl}isoxazole
CID 6385992
O3-(3-chlorobenzoyl)-5-methylisoxazole-3-carbohydroximamide
CID 9580957
Ethyl 5-{[(4-chlorobenzoyl)oxy]ethanimidoyl}isoxazole-3-carboxylate
CID 9580971
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
5-(4-Chloro-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2744000
3,5-Bis(4-chlorophenyl)-1,2-oxazole
CID 4190932
Methyl 3-(4-bromophenyl)-1,2-oxazole-5-carboxylate
CID 776529
Methyl 3-(3-bromophenyl)-1,2-oxazole-5-carboxylate
CID 776530

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate (CID 776507) is ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is HMJZECLYUKCVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 776507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).